(E)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-3-(4-methylsulfanylphenyl)prop-2-en-1-one

C20H21FN2O3S2 — CID 8924675

IUPAC(E)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-3-(4-methylsulfanylphenyl)prop-2-en-1-one
SMILESCSc1ccc(/C=C/C(=O)N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C20H21FN2O3S2/c1-27-18-7-2-16(3-8-18)4-11-20(24)22-12-14-23(15-13-22)28(25,26)19-9-5-17(21)6-10-19/h2-11H,12-15H2,1H3/b11-4+
InChIKeyUPFPZHNHLYJWML-NYYWCZLTSA-N
MW420.53 g/mol
LogP3.09
Rot. Bonds5

About (E)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-3-(4-methylsulfanylphenyl)prop-2-en-1-one

(E)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-3-(4-methylsulfanylphenyl)prop-2-en-1-one (PubChem CID 8924675) has the molecular formula C20H21FN2O3S2 and a molecular weight of 420.53 g/mol. Its IUPAC name is (E)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-3-(4-methylsulfanylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-3-(4-methylsulfanylphenyl)prop-2-en-1-one
PubChem CID8924675
Molecular FormulaC20H21FN2O3S2
Molecular Weight420.53 g/mol
Exact Mass420.10
IUPAC Name(E)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-3-(4-methylsulfanylphenyl)prop-2-en-1-one
SMILESCSc1ccc(/C=C/C(=O)N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C20H21FN2O3S2/c1-27-18-7-2-16(3-8-18)4-11-20(24)22-12-14-23(15-13-22)28(25,26)19-9-5-17(21)6-10-19/h2-11H,12-15H2,1H3/b11-4+
InChIKeyUPFPZHNHLYJWML-NYYWCZLTSA-N
XLogP3.09
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.53
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-3-(4-fluorophenyl)prop-2-en-1-one
CID 26867573
(E)-1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-3-(4-methylsulfanylphenyl)prop-2-en-1-one
CID 8925260
(E)-1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-3-(4-fluorophenyl)prop-2-en-1-one
CID 8641378
1-(4-acetylpiperazin-1-yl)-3-(4-methylsulfanylphenyl)prop-2-en-1-one
CID 154772812
(E)-4-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-4-oxobut-2-enoic acid
CID 17378700
(E)-1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-3-(4-methylphenyl)prop-2-en-1-one
CID 26869931
(E)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-3-(3-methylthiophen-2-yl)prop-2-en-1-one
CID 9496569
(E)-3-(1,3-benzodioxol-5-yl)-1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]prop-2-en-1-one
CID 31793807
(E)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-3-naphthalen-1-ylprop-2-en-1-one
CID 24616169
(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]prop-2-en-1-one
CID 26470016
(E)-3-(4-ethoxyphenyl)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 9495874
(E)-3-(4-chlorophenyl)-1-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 27676791

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-3-(4-methylsulfanylphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-3-(4-methylsulfanylphenyl)prop-2-en-1-one (CID 8924675) is (E)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-3-(4-methylsulfanylphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-3-(4-methylsulfanylphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-3-(4-methylsulfanylphenyl)prop-2-en-1-one is CSc1ccc(/C=C/C(=O)N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)cc1.
What is the InChIKey of (E)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-3-(4-methylsulfanylphenyl)prop-2-en-1-one?
The InChIKey is UPFPZHNHLYJWML-NYYWCZLTSA-N. The full InChI is InChI=1S/C20H21FN2O3S2/c1-27-18-7-2-16(3-8-18)4-11-20(24)22-12-14-23(15-13-22)28(25,26)19-9-5-17(21)6-10-19/h2-11H,12-15H2,1H3/b11-4+.
What are the key properties of (E)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-3-(4-methylsulfanylphenyl)prop-2-en-1-one?
(E)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-3-(4-methylsulfanylphenyl)prop-2-en-1-one has a molecular weight of 420.53 g/mol, XLogP of 3.09, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-3-(4-methylsulfanylphenyl)prop-2-en-1-one is sourced from PubChem (CID 8924675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).